N-[1-(1-{[5-(methoxymethyl)furan-2-yl]methyl}piperidin-4-yl)-1H-pyrazol-5-yl]cyclopentanecarboxamide

• ChemBase编号: 861928
• 分子式: C21H30N4O3
• 平均质量: 386.4879
• 单一同位素质量: 386.23179084
• SMILES: c1(n(ncc1)C1CCN(Cc2oc(cc2)COC)CC1)NC(=O)C1CCCC1
• Canonical SMILES: COCc1ccc(o1)CN1CCC(CC1)n1nccc1NC(=O)C1CCCC1
• InChI: InChI=1S/C21H30N4O3/c1-27-15-19-7-6-18(28-19)14-24-12-9-17(10-13-24)25-20(8-11-22-25)23-21(26)16-4-2-3-5-16/h6-8,11,16-17H,2-5,9-10,12-15H2,1H3,(H,23,26)
• InChIKey: ZPQCHVAPEWEPMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1-{[5-(methoxymethyl)furan-2-yl]methyl}piperidin-4-yl)-1H-pyrazol-5-yl]cyclopentanecarboxamide
• IUPAC传统名: N-[2-(1-{[5-(methoxymethyl)furan-2-yl]methyl}piperidin-4-yl)pyrazol-3-yl]cyclopentanecarboxamide
• 别名: N-[1-(1-{[5-(methoxymethyl)-2-furyl]methyl}-4-piperidinyl)-1H-pyrazol-5-yl]cyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.441433
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.4344444
• LogD (pH = 7.4): 1.3262275
• Log P: 2.0043445
• 摩尔折射率: 119.5781 cm^3
• 极化性: 41.26513 Å^3
• 极化表面积: 72.53 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.96
• LOG S: -4.79
• 极化表面积: 72.53 Å^2
• 可自由旋转的化学键: 6